3-[1-(4-acetamido-2-methylphenyl)-5-(4-imidazol-1-ylphenyl)pyrrol-2-yl]propanoic acid

C25H24N4O3 — CID 58305780

IUPAC3-[1-(4-acetamido-2-methylphenyl)-5-(4-imidazol-1-ylphenyl)pyrrol-2-yl]propanoic acid
SMILESCC(=O)Nc1ccc(-n2c(CCC(=O)O)ccc2-c2ccc(-n3ccnc3)cc2)c(C)c1
InChIInChI=1S/C25H24N4O3/c1-17-15-20(27-18(2)30)5-10-23(17)29-22(9-12-25(31)32)8-11-24(29)19-3-6-21(7-4-19)28-14-13-26-16-28/h3-8,10-11,13-16H,9,12H2,1-2H3,(H,27,30)(H,31,32)
InChIKeyXIUOXPBKNJHVOF-UHFFFAOYSA-N
MW428.49 g/mol
LogP4.61
Rot. Bonds7

About 3-[1-(4-acetamido-2-methylphenyl)-5-(4-imidazol-1-ylphenyl)pyrrol-2-yl]propanoic acid

3-[1-(4-acetamido-2-methylphenyl)-5-(4-imidazol-1-ylphenyl)pyrrol-2-yl]propanoic acid (PubChem CID 58305780) has the molecular formula C25H24N4O3 and a molecular weight of 428.49 g/mol. Its IUPAC name is 3-[1-(4-acetamido-2-methylphenyl)-5-(4-imidazol-1-ylphenyl)pyrrol-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-(4-acetamido-2-methylphenyl)-5-(4-imidazol-1-ylphenyl)pyrrol-2-yl]propanoic acid
PubChem CID58305780
Molecular FormulaC25H24N4O3
Molecular Weight428.49 g/mol
Exact Mass428.18
IUPAC Name3-[1-(4-acetamido-2-methylphenyl)-5-(4-imidazol-1-ylphenyl)pyrrol-2-yl]propanoic acid
SMILESCC(=O)Nc1ccc(-n2c(CCC(=O)O)ccc2-c2ccc(-n3ccnc3)cc2)c(C)c1
InChIInChI=1S/C25H24N4O3/c1-17-15-20(27-18(2)30)5-10-23(17)29-22(9-12-25(31)32)8-11-24(29)19-3-6-21(7-4-19)28-14-13-26-16-28/h3-8,10-11,13-16H,9,12H2,1-2H3,(H,27,30)(H,31,32)
InChIKeyXIUOXPBKNJHVOF-UHFFFAOYSA-N
XLogP4.61
TPSA89.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_B(29)', 'substructure': 'N/A'}

Analyze 3-[1-(4-acetamido-2-methylphenyl)-5-(4-imidazol-1-ylphenyl)pyrrol-2-yl]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-acetamido-2-methylphenyl)-5-(4-imidazol-1-ylphenyl)pyrrol-2-yl]propanoic acid?
The IUPAC name of 3-[1-(4-acetamido-2-methylphenyl)-5-(4-imidazol-1-ylphenyl)pyrrol-2-yl]propanoic acid (CID 58305780) is 3-[1-(4-acetamido-2-methylphenyl)-5-(4-imidazol-1-ylphenyl)pyrrol-2-yl]propanoic acid.
What is the SMILES notation for 3-[1-(4-acetamido-2-methylphenyl)-5-(4-imidazol-1-ylphenyl)pyrrol-2-yl]propanoic acid?
The canonical SMILES for 3-[1-(4-acetamido-2-methylphenyl)-5-(4-imidazol-1-ylphenyl)pyrrol-2-yl]propanoic acid is CC(=O)Nc1ccc(-n2c(CCC(=O)O)ccc2-c2ccc(-n3ccnc3)cc2)c(C)c1.
What is the InChIKey of 3-[1-(4-acetamido-2-methylphenyl)-5-(4-imidazol-1-ylphenyl)pyrrol-2-yl]propanoic acid?
The InChIKey is XIUOXPBKNJHVOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O3/c1-17-15-20(27-18(2)30)5-10-23(17)29-22(9-12-25(31)32)8-11-24(29)19-3-6-21(7-4-19)28-14-13-26-16-28/h3-8,10-11,13-16H,9,12H2,1-2H3,(H,27,30)(H,31,32).
What are the key properties of 3-[1-(4-acetamido-2-methylphenyl)-5-(4-imidazol-1-ylphenyl)pyrrol-2-yl]propanoic acid?
3-[1-(4-acetamido-2-methylphenyl)-5-(4-imidazol-1-ylphenyl)pyrrol-2-yl]propanoic acid has a molecular weight of 428.49 g/mol, XLogP of 4.61, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-acetamido-2-methylphenyl)-5-(4-imidazol-1-ylphenyl)pyrrol-2-yl]propanoic acid is sourced from PubChem (CID 58305780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).